Polyunsaturated fatty acids (PUFA) play an important role as an antioxidant in the whole human body but more specifically in the brain. The overall project had 4 Topics:
Topic 1 Fundamental Thermodynamics of Molecular Conformational Changes:
Simple organic molecules were investigated in computing continues thermodynamic functions along conformational changes. These included a variety of compounds from hydrocarbons to peptides.
Topic 2 Conformational information of fatty acid: Interestingly enough their felxibility was similar to that of peptides as could be judged from the similarity of their conformational potential energy surfaces.
Topic 3 Conformational information of phospholipids: The results and experience obtained from the first two topics were used to construct simple phospholipids. The relative orientations of the two fatty acids in a phospholipid had to be studied to see if the nearly parallel arrangement within the lipid bilayer is enforced by nearest neighbour interaction or if such a geometry is an intrinsically stable structure.
Topic 4 Free radical reactions with PUFA and PUFA models: Free radicals and their reactions with PUFA within the lipid bilayer are a biologically very important reactions. The generation of free radicals and their transformation as well as their reactions with allylic C-H bonds, which are always present is PUFA, has been studied in details.